MMsINC Database Search


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MMsINC code: MMs03762157

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

OC=1N(C(Cc2ccccc2)C)C(=O)NC(=O)C=1N=O

InChI:

InChI=1/C13H13N3O4/c1-8(7-9-5-3-2-4-6-9)16-12(18)10(15-20)11(17)14-13(16)19/h2-6,8,18H,7H2,1H3,(H,14,17,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.598 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.9199	SlogP: 1.66287	Reactive groups: 0

Topological Properties
Globularity: 0.30426	Sterimol/B1: 2.32565	Sterimol/B2: 3.70616	Sterimol/B3: 3.97877
Sterimol/B4: 8.12126	Sterimol/L: 11.3031

Surface and Volume Properties
Accessible surface: 450.254	Positive charged surface: 239.864	Negative charged surface: 210.391	Volume: 240.375
Hydrophobic surface: 300.12	Hydrophilic surface: 150.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.